chempirical

Trifluoroacetic acid p-nitrophenyl ester

C8H4F3NO4CAS 658-78-6235.12 g/mol

Open in Covalent MOL file
OON+OO−FFF
Alkyl halideEsterNitro

Properties

Molecular formula
C8H4F3NO4
Molar mass
235.12 g/mol
Exact mass
235.0092 Da
Melting point
37–39 °C
logP
2.06Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
658-78-6
SMILES
O=C(Oc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIKey
JFOIBTLTZWOAIC-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3NO4/c9-8(10,11)7(13)16-6-3-1-5(2-4-6)12(14)15/h1-4H

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Names and synonyms

7 names
  • Acetic acid, 2,2,2-trifluoro-, 4-nitrophenyl ester
  • Acetic acid, trifluoro-, p-nitrophenyl ester
  • Acetic acid, trifluoro-, 4-nitrophenyl ester
  • 4-Nitrophenyl trifluoroacetate
  • p-Nitrophenyl trifluoroacetate
  • NSC 93909
  • (4-Nitrophenyl) 2,2,2-trifluoroacetate

Work with Trifluoroacetic acid p-nitrophenyl ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Bis(4-nitrophenyl) carbonate5070-13-361 % similar 4-Nitrophenyl chloroformate7693-46-156 % similar 4-Nitrophenyl acetate830-03-556 % similar Phenyl trifluoroacetate500-73-256 % similar 1,1′-Oxybis[4-nitrobenzene]101-63-351 % similar 1-(Bromodifluoromethoxy)-4-nitrobenzene81932-04-951 % similar 1-(Difluoromethoxy)-4-nitrobenzene1544-86-148 % similar 4-Nitroanisole100-17-447 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Nitro-4-(trifluoromethyl)benzoic acid116965-16-3 4-Nitro-2-(trifluoromethyl)benzoic acid320-37-6 3-Nitro-5-(trifluoromethyl)benzoic acid328-80-3

Elsewhere

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